[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
| Internal ID | 8ad5ffa6-04b0-487e-b98a-4d10a603dbae |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate |
| SMILES (Canonical) | CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(=O)C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=CC=C3)C(=O)[C@]4([C@H](C[C@@H](C[C@H]4O2)C(=O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O |
| InChI | InChI=1S/C27H34O14/c1-12-11-37-26(9-15(12)38-22(33)13-5-3-2-4-6-13)25(35)27(36)17(29)7-14(8-18(27)41-26)23(34)40-24-21(32)20(31)19(30)16(10-28)39-24/h2-6,12,14-21,24,28-32,36H,7-11H2,1H3/t12-,14+,15+,16-,17+,18-,19+,20+,21-,24+,26+,27-/m1/s1 |
| InChI Key | VWVDXHBJGQKCJA-RLEHAGERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O14 |
| Molecular Weight | 582.50 g/mol |
| Exact Mass | 582.19485575 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/58c04430-861b-11ee-9bac-59690c1b461f.jpg "2D Structure of [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.04% | 96.61% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 95.85% | 94.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.63% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.60% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.78% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.08% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.73% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.21% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.51% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.03% | 96.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.62% | 94.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.57% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.07% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.85% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.39% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Phyllanthus emblica |
| PubChem | 162973571 |
| LOTUS | LTS0068859 |
| wikiData | Q105298293 |